4-[[(2R)-2-[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-formyl-7-(1,3,5-trimethylpyrazol-4-yl)indol-1-yl]propyl]-methylamino]-1-methylindazole-6-carboxylic acid

C39H42Cl2N6O4 — CID 145364107

About 4-[[(2R)-2-[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-formyl-7-(1,3,5-trimethylpyrazol-4-yl)indol-1-yl]propyl]-methylamino]-1-methylindazole-6-carboxylic acid

4-[[(2R)-2-[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-formyl-7-(1,3,5-trimethylpyrazol-4-yl)indol-1-yl]propyl]-methylamino]-1-methylindazole-6-carboxylic acid (PubChem CID 145364107) has the molecular formula C39H42Cl2N6O4 and a molecular weight of 729.71 g/mol. Its IUPAC name is 4-[[(2R)-2-[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-formyl-7-(1,3,5-trimethylpyrazol-4-yl)indol-1-yl]propyl]-methylamino]-1-methylindazole-6-carboxylic acid.

Molecular Properties

• Compound Name: 4-[[(2R)-2-[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-formyl-7-(1,3,5-trimethylpyrazol-4-yl)indol-1-yl]propyl]-methylamino]-1-methylindazole-6-carboxylic acid
• PubChem CID: 145364107
• Molecular Formula: C39H42Cl2N6O4
• Molecular Weight: 729.71 g/mol
• Exact Mass: 728.26
• IUPAC Name: 4-[[(2R)-2-[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-formyl-7-(1,3,5-trimethylpyrazol-4-yl)indol-1-yl]propyl]-methylamino]-1-methylindazole-6-carboxylic acid
• SMILES: Cc1cc(OCCCc2c(C=O)n([C@H](C)CN(C)c3cc(C(=O)O)cc4c3cnn4C)c3c(-c4c(C)nn(C)c4C)c(Cl)ccc23)cc(C)c1Cl
• InChI: InChI=1S/C39H42Cl2N6O4/c1-21-14-27(15-22(2)37(21)41)51-13-9-10-28-29-11-12-31(40)36(35-24(4)43-45(7)25(35)5)38(29)47(34(28)20-48)23(3)19-44(6)32-16-26(39(49)50)17-33-30(32)18-42-46(33)8/h11-12,14-18,20,23H,9-10,13,19H2,1-8H3,(H,49,50)/t23-/m1/s1
• InChIKey: KQGRKXIKPPOOSJ-HSZRJFAPSA-N
• XLogP: 8.69
• TPSA: 107.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	729.71
LogP ≤ 5	8.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[(2R)-2-[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-formyl-7-(1,3,5-trimethylpyrazol-4-yl)indol-1-yl]propyl]-methylamino]-1-methylindazole-6-carboxylic acid?

The IUPAC name of 4-[[(2R)-2-[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-formyl-7-(1,3,5-trimethylpyrazol-4-yl)indol-1-yl]propyl]-methylamino]-1-methylindazole-6-carboxylic acid (CID 145364107) is 4-[[(2R)-2-[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-formyl-7-(1,3,5-trimethylpyrazol-4-yl)indol-1-yl]propyl]-methylamino]-1-methylindazole-6-carboxylic acid.

What is the SMILES notation for 4-[[(2R)-2-[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-formyl-7-(1,3,5-trimethylpyrazol-4-yl)indol-1-yl]propyl]-methylamino]-1-methylindazole-6-carboxylic acid?

The canonical SMILES for 4-[[(2R)-2-[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-formyl-7-(1,3,5-trimethylpyrazol-4-yl)indol-1-yl]propyl]-methylamino]-1-methylindazole-6-carboxylic acid is Cc1cc(OCCCc2c(C=O)n([C@H](C)CN(C)c3cc(C(=O)O)cc4c3cnn4C)c3c(-c4c(C)nn(C)c4C)c(Cl)ccc23)cc(C)c1Cl.

What is the InChIKey of 4-[[(2R)-2-[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-formyl-7-(1,3,5-trimethylpyrazol-4-yl)indol-1-yl]propyl]-methylamino]-1-methylindazole-6-carboxylic acid?

The InChIKey is KQGRKXIKPPOOSJ-HSZRJFAPSA-N. The full InChI is InChI=1S/C39H42Cl2N6O4/c1-21-14-27(15-22(2)37(21)41)51-13-9-10-28-29-11-12-31(40)36(35-24(4)43-45(7)25(35)5)38(29)47(34(28)20-48)23(3)19-44(6)32-16-26(39(49)50)17-33-30(32)18-42-46(33)8/h11-12,14-18,20,23H,9-10,13,19H2,1-8H3,(H,49,50)/t23-/m1/s1.

What are the key properties of 4-[[(2R)-2-[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-formyl-7-(1,3,5-trimethylpyrazol-4-yl)indol-1-yl]propyl]-methylamino]-1-methylindazole-6-carboxylic acid?

4-[[(2R)-2-[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-formyl-7-(1,3,5-trimethylpyrazol-4-yl)indol-1-yl]propyl]-methylamino]-1-methylindazole-6-carboxylic acid has a molecular weight of 729.71 g/mol, XLogP of 8.69, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(2R)-2-[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-formyl-7-(1,3,5-trimethylpyrazol-4-yl)indol-1-yl]propyl]-methylamino]-1-methylindazole-6-carboxylic acid is sourced from PubChem (CID 145364107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).